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(1S,8S,9S,10S,11S,12S,13R,16S,17E,19E,21R,24S)-21-ethyl-9,11,16-trihydroxy-13-methoxy-10,12,16,18,24-pentamethyl-2,22,26-trioxatricyclo[19.3.1.15,8]hexacosa-5,17,19-triene-3,7,23-trione

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 6ce4ac25-1876-4a5a-9d5e-6dfcdb112766
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (1S,8S,9S,10S,11S,12S,13R,16S,17E,19E,21R,24S)-21-ethyl-9,11,16-trihydroxy-13-methoxy-10,12,16,18,24-pentamethyl-2,22,26-trioxatricyclo[19.3.1.15,8]hexacosa-5,17,19-triene-3,7,23-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H46O10/c1-8-31-12-9-17(2)15-30(6,37)11-10-23(38-7)18(3)26(34)20(5)27(35)28-22(32)13-21(39-28)14-25(33)40-24(16-31)19(4)29(36)41-31/h9,12-13,15,18-20,23-24,26-28,34-35,37H,8,10-11,14,16H2,1-7H3/b12-9+,17-15+/t18-,19+,20+,23-,24+,26-,27+,28-,30+,31+/m1/s1
InChI Key VCPZJAICYPAPCG-CLMSKAAWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C31H46O10
Molecular Weight 578.70 g/mol
Exact Mass 578.30909766 g/mol
Topological Polar Surface Area (TPSA) 149.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 2.93
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,8S,9S,10S,11S,12S,13R,16S,17E,19E,21R,24S)-21-ethyl-9,11,16-trihydroxy-13-methoxy-10,12,16,18,24-pentamethyl-2,22,26-trioxatricyclo[19.3.1.15,8]hexacosa-5,17,19-triene-3,7,23-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9275 92.75%
Caco-2 - 0.8037 80.37%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.7179 71.79%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8348 83.48%
OATP1B3 inhibitior + 0.8726 87.26%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9383 93.83%
P-glycoprotein inhibitior + 0.7858 78.58%
P-glycoprotein substrate + 0.6640 66.40%
CYP3A4 substrate + 0.7221 72.21%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8972 89.72%
CYP3A4 inhibition - 0.5752 57.52%
CYP2C9 inhibition - 0.8153 81.53%
CYP2C19 inhibition - 0.8237 82.37%
CYP2D6 inhibition - 0.9210 92.10%
CYP1A2 inhibition - 0.8687 86.87%
CYP2C8 inhibition + 0.6647 66.47%
CYP inhibitory promiscuity - 0.8912 89.12%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5167 51.67%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.9355 93.55%
Skin irritation + 0.4941 49.41%
Skin corrosion - 0.9017 90.17%
Ames mutagenesis - 0.6465 64.65%
Human Ether-a-go-go-Related Gene inhibition - 0.3951 39.51%
Micronuclear - 0.7200 72.00%
Hepatotoxicity + 0.5839 58.39%
skin sensitisation - 0.8650 86.50%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.5549 55.49%
Acute Oral Toxicity (c) II 0.4600 46.00%
Estrogen receptor binding + 0.7255 72.55%
Androgen receptor binding + 0.6388 63.88%
Thyroid receptor binding - 0.5338 53.38%
Glucocorticoid receptor binding + 0.7511 75.11%
Aromatase binding + 0.6676 66.76%
PPAR gamma + 0.6615 66.15%
Honey bee toxicity - 0.7751 77.51%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 0.8902 89.02%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.86% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.89% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.52% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.57% 97.25%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.99% 99.23%
CHEMBL2581 P07339 Cathepsin D 90.89% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.44% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.83% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.05% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.22% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.73% 100.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 85.01% 94.80%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.93% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.98% 95.89%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 82.83% 82.38%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.78% 97.14%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.61% 90.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.58% 89.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.56% 97.33%
CHEMBL1937 Q92769 Histone deacetylase 2 80.27% 94.75%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 162955484
LOTUS LTS0205773
wikiData Q105283881